CID 38046

3,4-diaminocoumarin

Structural Information

Molecular Formula
C9H8N2O2
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)O2)N)N
InChI
InChI=1S/C9H8N2O2/c10-7-5-3-1-2-4-6(5)13-9(12)8(7)11/h1-4H,10-11H2
InChIKey
BBVQKTUQIJKCAD-UHFFFAOYSA-N
Compound name
3,4-diaminochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

80
Patents

176.05858 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.06586 133.0
[M+Na]+ 199.04780 143.4
[M-H]- 175.05130 138.5
[M+NH4]+ 194.09240 152.5
[M+K]+ 215.02174 141.3
[M+H-H2O]+ 159.05584 127.0
[M+HCOO]- 221.05678 158.0
[M+CH3COO]- 235.07243 184.3
[M+Na-2H]- 197.03325 141.8
[M]+ 176.05803 132.3
[M]- 176.05913 132.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe